3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile

C27H27Cl2N5S — CID 3260110

IUPAC3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc(CN2CCC(c3nc(-c4ccc(Cl)c(Cl)c4)cs3)CC2)cc1
InChIInChI=1S/C27H27Cl2N5S/c28-24-8-5-22(17-25(24)29)26-19-35-27(32-26)21-9-15-33(16-10-21)18-20-3-6-23(7-4-20)34(13-1-11-30)14-2-12-31/h3-8,17,19,21H,1-2,9-10,13-16,18H2
InChIKeyUPUOGCNMGUVKDL-UHFFFAOYSA-N
MW524.52 g/mol
LogP7.13
Rot. Bonds9

About 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile

3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile (PubChem CID 3260110) has the molecular formula C27H27Cl2N5S and a molecular weight of 524.52 g/mol. Its IUPAC name is 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile
PubChem CID3260110
Molecular FormulaC27H27Cl2N5S
Molecular Weight524.52 g/mol
Exact Mass523.14
IUPAC Name3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile
SMILESN#CCCN(CCC#N)c1ccc(CN2CCC(c3nc(-c4ccc(Cl)c(Cl)c4)cs3)CC2)cc1
InChIInChI=1S/C27H27Cl2N5S/c28-24-8-5-22(17-25(24)29)26-19-35-27(32-26)21-9-15-33(16-10-21)18-20-3-6-23(7-4-20)34(13-1-11-30)14-2-12-31/h3-8,17,19,21H,1-2,9-10,13-16,18H2
InChIKeyUPUOGCNMGUVKDL-UHFFFAOYSA-N
XLogP7.13
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile (CID 3260110) is 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile is N#CCCN(CCC#N)c1ccc(CN2CCC(c3nc(-c4ccc(Cl)c(Cl)c4)cs3)CC2)cc1.
What is the InChIKey of 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile?
The InChIKey is UPUOGCNMGUVKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5S/c28-24-8-5-22(17-25(24)29)26-19-35-27(32-26)21-9-15-33(16-10-21)18-20-3-6-23(7-4-20)34(13-1-11-30)14-2-12-31/h3-8,17,19,21H,1-2,9-10,13-16,18H2.
What are the key properties of 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile?
3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile has a molecular weight of 524.52 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(2-cyanoethyl)-4-[[4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]anilino]propanenitrile is sourced from PubChem (CID 3260110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).